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{
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"results": [
{
"id": "jvasp-115367",
"created_at": "2022-09-04T14:38:43.660322Z",
"updated_at": "2022-09-04T14:38:43.660343Z",
"structure_string": "Ti1 P1 S4\n1.0\n-2.966655 2.747172 4.618031\n2.966655 -2.747172 4.618031\n2.966655 2.747172 -4.618031\nTi P S\n1 1 4\ndirect\n-0.000000 0.500001 0.500001 Ti\n0.000000 0.000000 0.000000 P\n0.661393 0.651764 0.560497 S\n0.338607 0.899104 -0.009628 S\n0.908733 0.348236 0.009629 S\n0.091267 0.100898 0.439505 S\n",
"nsites": 6,
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"elements": [
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"P",
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],
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"density": 2.284341678304194,
"density_atomic": 0.03985488127398534,
"volume": 150.54617673435166,
"volume_molar": 15.110171119568381,
"formula_full": "Ti1 P1 S4",
"formula_reduced": "TiPS4",
"formula_anonymous": "ABC4",
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"spacegroup": 23
},
{
"id": "jvasp-35503",
"created_at": "2022-09-04T14:37:34.084209Z",
"updated_at": "2022-09-04T14:37:34.084236Z",
"structure_string": "Ti2 Co1 Se4\n1.0\n0.000000 3.579891 -0.000000\n0.003491 -0.000000 6.159716\n5.844752 -1.789946 -3.033524\nTi Co Se\n2 1 4\ndirect\n0.252140 0.265118 0.504281 Ti\n0.747858 0.734883 0.495718 Ti\n0.000000 0.000000 0.000000 Co\n0.114168 0.449898 0.228336 Se\n0.885830 0.550103 0.771663 Se\n0.380093 0.045038 0.760189 Se\n0.619905 0.954963 0.239811 Se\n",
"nsites": 7,
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"elements": [
"Ti",
"Co",
"Se"
],
"chemical_system": "Co-Se-Ti",
"density": 6.060257201346915,
"density_atomic": 0.05429673683236417,
"volume": 128.921191371257,
"volume_molar": 11.091165162637244,
"formula_full": "Ti2 Co1 Se4",
"formula_reduced": "Ti2CoSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-46432",
"created_at": "2022-09-04T14:38:19.881956Z",
"updated_at": "2022-09-04T14:38:19.881974Z",
"structure_string": "Li2 Cr1 Fe1 O4\n1.0\n0.000000 4.920067 0.001494\n2.868813 0.000000 0.000000\n0.000000 -1.648929 -4.766863\nLi Cr Fe O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Fe\n0.242769 0.000000 0.728889 O\n0.261682 0.500000 0.273098 O\n0.738319 0.500000 0.726902 O\n0.757232 0.000000 0.271111 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.584047423051681,
"density_atomic": 0.11891309408880092,
"volume": 67.2760225549747,
"volume_molar": 5.064320969987407,
"formula_full": "Li2 Cr1 Fe1 O4",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5556158625,
"spacegroup": 10
},
{
"id": "jvasp-15745",
"created_at": "2022-09-04T14:36:18.164994Z",
"updated_at": "2022-09-04T14:36:18.165016Z",
"structure_string": "Lu1 Si2 Pt2\n1.0\n3.943492 0.000000 -1.502361\n-0.572357 3.901735 -1.502361\n-0.097981 -0.113402 5.669561\nLu Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.619230 0.619231 0.238463 Si\n0.380768 0.380769 0.761536 Si\n0.249999 0.749999 0.500000 Pt\n0.749999 0.250000 0.500000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Si",
"Pt"
],
"chemical_system": "Lu-Pt-Si",
"density": 12.0118025622005,
"density_atomic": 0.058213477606765505,
"volume": 85.89076285349607,
"volume_molar": 10.344925277750654,
"formula_full": "Lu1 Si2 Pt2",
"formula_reduced": "Lu(SiPt)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.5555891499999994,
"spacegroup": 139
},
{
"id": "jvasp-11283",
"created_at": "2022-09-04T14:37:33.353707Z",
"updated_at": "2022-09-04T14:37:33.353735Z",
"structure_string": "Ca2 Fe3 O8\n1.0\n4.705596 0.001886 -1.466221\n-0.855840 5.086572 -2.740136\n-0.001851 -0.013057 6.201218\nCa Fe O\n2 3 8\ndirect\n0.669649 0.724584 0.449167 Ca\n0.330351 0.275417 0.550833 Ca\n0.500000 0.999999 -0.000000 Fe\n1.000000 0.743652 0.000000 Fe\n1.000000 0.256349 0.000000 Fe\n0.036742 0.398163 0.796327 O\n0.963259 0.601835 0.203673 O\n0.100426 0.903639 0.807279 O\n0.899575 0.096359 0.192720 O\n0.389590 0.320560 0.199002 O\n0.389590 0.878443 0.199002 O\n0.610412 0.121556 0.800998 O\n0.610412 0.679440 0.800998 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.2083270012030916,
"density_atomic": 0.08769573874777749,
"volume": 148.23981399357862,
"volume_molar": 6.867084816196524,
"formula_full": "Ca2 Fe3 O8",
"formula_reduced": "Ca2Fe3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.5555673338461538,
"spacegroup": 12
},
{
"id": "jvasp-46461",
"created_at": "2022-09-04T14:38:10.678215Z",
"updated_at": "2022-09-04T14:38:10.678234Z",
"structure_string": "Li4 Cr2 Fe2 O8\n1.0\n-2.867713 0.000912 -0.002728\n-0.001555 -4.924232 0.009398\n1.424500 0.867096 9.530493\nLi Cr Fe O\n4 2 2 8\ndirect\n0.994888 -0.000028 -0.000385 Li\n0.746179 0.244738 0.502457 Li\n0.494865 0.499920 0.999602 Li\n0.243368 0.755375 0.496742 Li\n0.869678 0.624480 0.749159 Cr\n0.119967 0.375531 0.250048 Cr\n0.370123 0.124971 0.750053 Fe\n0.619517 0.875017 0.249142 Fe\n0.926693 0.306924 0.863249 O\n0.176256 0.056643 0.362683 O\n0.562667 0.189743 0.135391 O\n0.677077 0.561812 0.364331 O\n0.312553 0.438195 0.634876 O\n0.813379 0.943357 0.636510 O\n0.062951 0.693060 0.135947 O\n0.426974 0.810252 0.863812 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.582854743514303,
"density_atomic": 0.11888215522605423,
"volume": 134.58706203278385,
"volume_molar": 5.0656389502267265,
"formula_full": "Li4 Cr2 Fe2 O8",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5555633625,
"spacegroup": 12
},
{
"id": "jvasp-119422",
"created_at": "2022-09-04T14:38:51.312643Z",
"updated_at": "2022-09-04T14:38:51.312660Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.840785 -0.014689 -0.066511\n-1.477194 8.490738 -4.071832\n0.227597 0.115164 9.489633\nLi Mn Co O\n8 2 4 14\ndirect\n0.925715 0.851161 0.218746 Li\n0.215945 0.431643 0.360786 Li\n0.509787 0.019225 0.514217 Li\n0.775411 0.550401 0.637633 Li\n0.076609 0.153653 0.778764 Li\n0.351739 0.703082 0.926957 Li\n0.647376 0.295271 0.067763 Li\n0.142827 0.285327 0.580144 Li\n0.998053 0.996090 0.996763 Mn\n0.575341 0.150805 0.295313 Mn\n0.428194 0.856551 0.713681 Co\n0.712882 0.425563 0.850939 Co\n0.286244 0.572550 0.142258 Co\n0.857155 0.714437 0.429145 Co\n0.814654 0.628952 0.038659 O\n0.468371 0.937118 0.100705 O\n0.758224 0.516959 0.246774 O\n0.037456 0.075418 0.378469 O\n0.329777 0.660094 0.535107 O\n0.612244 0.224486 0.690140 O\n0.899109 0.798758 0.819873 O\n0.187011 0.374293 0.963279 O\n0.385639 0.771026 0.325262 O\n0.672059 0.344214 0.445118 O\n0.955788 0.911323 0.610535 O\n0.247115 0.493640 0.760790 O\n0.529821 0.059223 0.897292 O\n0.099509 0.198731 0.174890 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.509868808651514,
"density_atomic": 0.12164760532472922,
"volume": 230.17304718211332,
"volume_molar": 4.9504803188886,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.555560252955665,
"spacegroup": 8
},
{
"id": "jvasp-117061",
"created_at": "2022-09-04T14:38:49.791086Z",
"updated_at": "2022-09-04T14:38:49.791107Z",
"structure_string": "Ba4 Fe2 Mo2 O12\n1.0\n5.634279 0.000270 0.000716\n-0.000380 7.969235 0.000203\n-0.000728 -0.000139 5.634286\nBa Fe Mo O\n4 2 2 12\ndirect\n-0.000007 0.250001 0.500012 Ba\n0.500007 0.750001 -0.000011 Ba\n0.499996 0.249999 0.000011 Ba\n0.000004 0.750000 0.499988 Ba\n0.500001 0.500000 0.500000 Fe\n-0.000001 -0.000000 -0.000000 Fe\n-0.000003 0.500001 -0.000000 Mo\n0.500007 -0.000000 0.500002 Mo\n0.752666 0.499990 0.752641 O\n0.252657 0.999992 0.252646 O\n0.247360 0.499982 0.752666 O\n0.747352 -0.000016 0.252659 O\n0.247334 0.500011 0.247360 O\n0.000013 0.747320 -0.000037 O\n0.499995 0.752681 0.500018 O\n-0.000011 0.252680 0.000036 O\n0.252647 0.000016 0.747343 O\n0.500004 0.247320 0.499982 O\n0.747342 0.000008 0.747353 O\n0.752640 0.500018 0.247335 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"Mo",
"O"
],
"chemical_system": "Ba-Fe-Mo-O",
"density": 6.8583210438668685,
"density_atomic": 0.07905623301504726,
"volume": 252.98447999910744,
"volume_molar": 7.617540743250148,
"formula_full": "Ba4 Fe2 Mo2 O12",
"formula_reduced": "Ba2FeMoO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.555545434,
"spacegroup": 225
},
{
"id": "jvasp-92255",
"created_at": "2022-09-04T14:36:19.089048Z",
"updated_at": "2022-09-04T14:36:19.089064Z",
"structure_string": "Li2 Cr1 Fe1 O4\n1.0\n-2.866577 0.000049 -0.000011\n1.433285 -0.812957 -4.762687\n0.000086 -4.926866 0.008777\nLi Cr Fe O\n2 1 1 4\ndirect\n0.502849 0.005699 0.493646 Li\n-0.002850 -0.005699 0.006354 Li\n0.749999 0.500000 0.750001 Cr\n0.249999 0.500000 0.250000 Fe\n0.863301 0.726603 0.375248 O\n0.636698 0.273396 0.124753 O\n0.364525 0.729051 0.879078 O\n0.135472 0.270949 0.620924 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.583428569493097,
"density_atomic": 0.11889704063545552,
"volume": 67.28510614934828,
"volume_molar": 5.065004753536462,
"formula_full": "Li2 Cr1 Fe1 O4",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.5555133625,
"spacegroup": 12
},
{
"id": "jvasp-111646",
"created_at": "2022-09-04T14:38:54.506812Z",
"updated_at": "2022-09-04T14:38:54.506849Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.313166 -0.017011 -2.149509\n-2.250709 5.757471 -1.579444\n-0.010079 -0.009837 7.501614\nLi Mn Co O\n8 2 4 14\ndirect\n0.072421 0.563647 0.851033 Li\n0.634586 0.154630 0.715449 Li\n0.231512 0.706536 0.582999 Li\n0.787804 0.292495 0.436760 Li\n0.360515 0.856978 0.288024 Li\n0.913498 0.429214 0.130985 Li\n0.498018 0.998355 0.994461 Li\n0.565552 0.562367 0.851202 Li\n0.995577 0.995313 0.995505 Mn\n0.850514 0.853957 0.283077 Mn\n0.285722 0.286954 0.429963 Co\n0.430683 0.430540 0.142251 Co\n0.146302 0.146436 0.716384 Co\n0.715105 0.712533 0.573469 Co\n0.057007 0.278451 0.934165 O\n0.967694 0.737876 0.083102 O\n0.511564 0.284992 0.930714 O\n0.089919 0.865526 0.784715 O\n0.659424 0.433294 0.627105 O\n0.229894 0.010762 0.499482 O\n0.805756 0.583164 0.353529 O\n0.372475 0.154160 0.208619 O\n0.179235 0.406076 0.633590 O\n0.770083 0.989510 0.502794 O\n0.345006 0.559118 0.363112 O\n0.904421 0.128825 0.211577 O\n0.484772 0.714865 0.089056 O\n0.634944 0.863417 0.786872 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density": 4.5342573907608426,
"density_atomic": 0.12230545430809077,
"volume": 228.9350066879866,
"volume_molar": 4.923852982737845,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.555512395812808,
"spacegroup": 1
},
{
"id": "jvasp-116508",
"created_at": "2022-09-04T14:38:41.930724Z",
"updated_at": "2022-09-04T14:38:41.930752Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n8.728320 -0.041345 3.856318\n8.277984 2.767717 3.856318\n0.191094 0.030635 9.485237\nLi Mn Co O\n8 2 4 14\ndirect\n0.342571 0.342573 0.076773 Li\n0.083425 0.083427 0.202242 Li\n0.786438 0.786443 0.353066 Li\n0.498133 0.498138 0.500170 Li\n0.215787 0.215790 0.649301 Li\n0.924708 0.924717 0.783910 Li\n0.650485 0.650492 0.933434 Li\n0.713852 0.713857 0.134852 Li\n0.999405 0.999411 0.000546 Mn\n0.145942 0.145944 0.422298 Mn\n0.569957 0.569963 0.715542 Co\n0.284698 0.284702 0.861712 Co\n0.429148 0.429151 0.285159 Co\n0.857830 0.857838 0.570891 Co\n0.818752 0.818760 0.951881 O\n0.469399 0.469405 0.897222 O\n0.184069 0.184070 0.023954 O\n0.900266 0.900272 0.178868 O\n0.608810 0.608814 0.337244 O\n0.330694 0.330698 0.465754 O\n0.041413 0.041416 0.613425 O\n0.758727 0.758734 0.749567 O\n0.243077 0.243080 0.269865 O\n0.956996 0.957003 0.387627 O\n0.670198 0.670204 0.539134 O\n0.386330 0.386335 0.673571 O\n0.098708 0.098712 0.819384 O\n0.530111 0.530114 0.102618 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.508109002255238,
"density_atomic": 0.12160013692974367,
"volume": 230.2628986032921,
"volume_molar": 4.952412811409401,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.5554181100985223,
"spacegroup": 8
},
{
"id": "jvasp-122012",
"created_at": "2022-09-04T14:38:53.603510Z",
"updated_at": "2022-09-04T14:38:53.603537Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.817996 0.071958 0.358569\n1.093191 7.385841 1.222430\n0.023921 -0.020669 11.102129\nLi Mn Co O\n8 2 4 14\ndirect\n0.776959 0.366577 0.079895 Li\n0.942999 0.779316 0.333701 Li\n0.068258 0.219114 0.644556 Li\n0.209015 0.634044 0.947834 Li\n0.357558 0.070259 0.214376 Li\n0.503516 0.498801 0.493556 Li\n0.640907 0.929352 0.789414 Li\n0.577011 0.702663 0.142983 Li\n0.000663 0.993420 0.005629 Mn\n0.286598 0.857431 0.569390 Mn\n0.713268 0.143858 0.429615 Co\n0.856889 0.572691 0.713546 Co\n0.141110 0.433443 0.284094 Co\n0.428131 0.287481 0.856404 Co\n0.884264 0.689363 0.542527 O\n0.403903 0.169075 0.022978 O\n0.545277 0.589560 0.319195 O\n0.686840 0.024617 0.601293 O\n0.833024 0.454650 0.878987 O\n0.962520 0.909590 0.165609 O\n0.117757 0.307218 0.456813 O\n0.259949 0.741976 0.737737 O\n0.179304 0.523519 0.117820 O\n0.311827 0.973672 0.403212 O\n0.452310 0.406973 0.688845 O\n0.598012 0.839445 0.965315 O\n0.736830 0.261097 0.265491 O\n0.025312 0.120795 0.829187 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.509338249570783,
"density_atomic": 0.12163329421183601,
"volume": 230.2001288498799,
"volume_molar": 4.951062781800406,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 8
}
]
}